Prothiofos_CONF507_octanol

Title:	Prothiofos_CONF507_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/394082
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C11H15Cl2O2PS2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

33
Prothiofos_CONF507_octanol
Cl	-1.180617	0.921438	-2.672582
Cl	-5.409167	-0.800259	0.159236
S	1.454428	-1.413376	0.907989
S	1.507881	1.438175	2.528255
P	1.432472	0.647673	0.779723
O	0.144346	1.033492	-0.142552
O	2.504273	1.138738	-0.292067
C	1.367397	-1.974578	-0.840779
C	2.713574	-2.094645	-1.529464
C	3.663023	-3.077178	-0.867610
C	-1.130138	0.581186	-0.000564
C	3.814309	1.612203	0.086641
C	-1.893247	0.497029	-1.162801
C	-1.705375	0.234900	1.213166
C	4.712726	0.525253	0.621243
C	-3.211875	0.078912	-1.121458
C	-3.021743	-0.194835	1.265756
C	-3.764513	-0.269464	0.100032
H	0.692427	-1.323500	-1.395205
H	0.877942	-2.948144	-0.772822
H	2.509212	-2.419533	-2.554080
H	3.178269	-1.111502	-1.611816
H	3.232780	-4.079569	-0.827119
H	4.599635	-3.143728	-1.421985
H	3.909150	-2.781157	0.153169
H	4.221365	2.036040	-0.829731
H	3.704435	2.420909	0.811452
H	-1.142735	0.310445	2.133848
H	5.698730	0.954128	0.805642
H	4.352577	0.117063	1.565654
H	4.833900	-0.291566	-0.090188
H	-3.792066	0.022538	-2.032136
H	-3.456447	-0.461834	2.218934

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C13	1.722615
Cl2	C18	1.729201
S3	C8	1.838671
S3	P5	2.065153
S4	P5	1.920402
P5	O6	1.630557
P5	O7	1.593310
O6	C11	1.359798
O7	C12	1.443531
C8	H20	1.091794
C8	H19	1.089438
C8	C9	1.516870
C9	C10	1.518182
C9	H22	1.090547
C9	H21	1.094145
C10	H25	1.090961
C10	H23	1.091575
C10	H24	1.090414
C11	C14	1.387066
C11	C13	1.392915
C12	C15	1.508116
C12	H26	1.088609
C12	H27	1.091526
C13	C16	1.383948
C14	H28	1.081631
C14	C17	1.385735
C15	H30	1.090064
C15	H29	1.090936
C15	H31	1.089959
C16	C18	1.385212
C16	H32	1.081265
C17	C18	1.384265
C17	H33	1.081113

Solvation input


CPCM Dielectric	-0.01553101Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2637.01032636	Eh
Nuclear Repulsion	2134.20378542	Eh
Electronic Energy	-4771.21411177	Eh
One Electron Energy	-7879.90132946	Eh
Two Electron Energy	3108.68721768	Eh
Potential Energy	-5268.00988411	Eh
Kinetic Energy	2630.99955775	Eh
Virial Ratio	2.00228460
Dispersion correction	-0.019131826	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	38.86169	-37.70358	1.15811
y	-12.56617	11.48871	-1.07746
z	-1.26590	0.11890	-1.14700
μ [Debye]			4.96643

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2637.01032636	Eh
Final Single Point Energy	-2637.02945819
CPCM Dielectric	-0.01553101	Eh
Nuclear Repulsion	2134.20378542	Eh
Dispersion correction	-0.019131826	Eh

Report data

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